CID 482941

165315-11-7

Structural Information

Molecular Formula
C37H48N6O6S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O
InChI
InChI=1S/C37H48N6O6S/c1-24(2)33(42-36(46)43(5)21-29-23-50-35(40-29)25(3)4)34(45)39-28(18-26-12-8-6-9-13-26)20-32(44)31(19-27-14-10-7-11-15-27)41-37(47)48-22-30-16-17-38-49-30/h6-17,23-25,28,31-33,44H,18-22H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
MLBUWZLCHHSQAG-XGKFQTDJSA-N
Compound name
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

704.33563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.34291 266.4
[M+Na]+ 727.32485 259.3
[M-H]- 703.32835 276.2
[M+NH4]+ 722.36945 261.6
[M+K]+ 743.29879 261.4
[M+H-H2O]+ 687.33289 255.8
[M+HCOO]- 749.33383 276.3
[M+CH3COO]- 763.34948 284.5
[M+Na-2H]- 725.31030 258.3
[M]+ 704.33508 272.8
[M]- 704.33618 272.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe